3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide

• ChemBase ID: 699186
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCNc1c(cncc1)C)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-12-20-9-8-14(13)21-10-11-22-18(25)7-6-17-19(26)24-16-5-3-2-4-15(16)23-17/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,21)(H,22,25)(H,24,26)
• InChIKey: YBMUWFDWVZXQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.070857
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5485821
• LogD (pH = 7.4): 0.60049194
• Log P: 1.416668
• Molar Refractivity: 99.1156 cm^3
• Polarizability: 38.67238 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.08
• LOG S: -3.54
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 7